ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid (CFc000135448)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 22:08:23 UTC

Chemfont ID

CFc000135448

Molecule Identification

Common Name

3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylate	Generator

Chemical Formula

C₁₆H₂₂N₅O₁₃P

Average Molecular Weight

523.348

Monoisotopic Molecular Weight

523.095172786

IUPAC Name

3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid

Traditional Name

3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]purin-6-yl}amino)oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C1OP(O)(O)=O)N1C=NC2=C(NC3OC(C(O)C(O)C3O)C(O)=O)N=CN=C12

InChI Identifier

InChI=1S/C16H22N5O13P/c22-1-4-10(34-35(29,30)31)9(26)15(32-4)21-3-19-5-12(17-2-18-13(5)21)20-14-8(25)6(23)7(24)11(33-14)16(27)28/h2-4,6-11,14-15,22-26H,1H2,(H,27,28)(H,17,18,20)(H2,29,30,31)

InChI Key

DHWWVZJNZDGBRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ribonucleoside 3'-phosphates. These are ribonucleosides that contain a phosphate group attached to the C-3 carbon of the ribose or deoxyribose moiety. The nucleobases here are limited to purine, pyrimidine, and pyridine derivatives.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Ribonucleoside 3'-phosphates

Sub Class

Not Available

Direct Parent

Ribonucleoside 3'-phosphates

Alternative Parents

Substituents

Ribonucleoside 3'-phosphate
Pentose phosphate
N-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
N-glycosyl compound
6-alkylaminopurine
6-aminopurine
Monosaccharide phosphate
Imidazopyrimidine
Purine
Aminopyrimidine
Beta-hydroxy acid
Monoalkyl phosphate
Secondary aliphatic/aromatic amine
Hydroxy acid
Monosaccharide
N-substituted imidazole
Organic phosphoric acid derivative
Oxane
Imidolactam
Phosphoric acid ester
Alkyl phosphate
Pyran
Pyrimidine
Tetrahydrofuran
Heteroaromatic compound
Imidazole
Azole
Secondary alcohol
Amino acid or derivatives
Amino acid
Secondary amine
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Polyol
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Alcohol
Primary alcohol
Organopnictogen compound
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.3 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-6.5	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	0.86	ChemAxon
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	279.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	107.09 m³·mol⁻¹	ChemAxon
Polarizability	45.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0155040

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid (CFc000135448)

MOL for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D MOL for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D SDF for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D-SDF for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

PDB for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D PDB for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

SMILES for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

INCHI for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

Structure for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)

3D Structure for CFc000135448 (3,4,5-trihydroxy-6-({9-[3-hydroxy-5-(hydroxymethyl)-4-(phosphonooxy)oxolan-2-yl]-9H-purin-6-yl}amino)oxane-2-carboxylic acid)